CD ComputaBio is a leading company specializing in computer-aided drug design, offering a wide range of services to support pharmaceutical research and development. Our team of experienced scientists and bioinformaticians utilizes cutting-edge technologies and computational algorithms to provide accurate physicochemical predictions for drug candidates. With our expertise, we aim to help our clients optimize their drug discovery processes and accelerate the development of novel therapeutics.
Our Services
Physicochemical Property Prediction
LogP (Octanol-Water Partition Coefficient): Our algorithms accurately estimate the lipophilicity of compounds, enabling the determination of their distribution in biological systems.
Solubility Prediction: We offer predictive models to assess the solubility of compounds, aiding in the selection of suitable drug candidates with desirable formulation properties.
Acidic and Basic pKa Prediction: We determine the dissociation constants of acidic and basic functional groups, enabling optimization of the drug candidate's pharmacokinetic properties, such as absorption and distribution.
Drug-Like Property Filtering: Our services involve filtering compounds based on various drug-like properties, including molecular weight, rotatable bond count, topological polar surface area (TPSA), and hydrogen bond donors/acceptors, guiding the selection of viable candidates for further development.
ADME/T Property Prediction
Absorption Prediction: We assess the absorption potential of drug candidates by estimating parameters like HIA (Human Intestinal Absorption) and BBB (Blood-Brain Barrier) permeability, aiding in optimizing oral bioavailability and central nervous system penetration.
Distribution Prediction: Our algorithms predict the plasma protein binding and distribution volume of compounds, empowering researchers to optimize drug concentrations.
Metabolism Prediction: We employ advanced models to predict the metabolic fate of compounds, including phase I and II metabolism, aiding in the identification of potential metabolites and the optimization of drug stability.
Excretion Prediction: Our services encompass the prediction of compounds' renal and hepatic clearance rates, assisting in the early identification of problematic molecules.
Sample Requirements
To utilize our physicochemical prediction services, clients need to provide the structures of the compounds of interest in standard file formats, such as PDB, MOL, or SDF. The structures should be carefully prepared and devoid of errors for optimal results. We also encourage clients to provide additional information, such as compound activity profiles or target specifications, to assist us in fine-tuning our predictions.
Deliverables
Upon completion of physicochemical prediction, CD ComputaBio delivers comprehensive reports containing the predicted properties along with relevant statistical measures. Our reports provide valuable insights into the physicochemical characteristics of compounds, aiding researchers in the decision-making process during drug discovery and development.
Why Choose Us?
CD ComputaBio is dedicated to providing advanced physicochemical prediction services to accelerate drug design and discovery. By leveraging our expertise in computational techniques and state-of-the-art algorithms, we assist our clients in predicting vital physicochemical properties of drug candidates, leading to more informed decisions in the drug development pipeline. Contact us today to experience our reliable, accurate, and efficient physicochemical prediction services.
For research use only. Not intended for any clinical use.
